CID 25180850

4-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Structural Information

Molecular Formula
C10H8N2O4
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CO)C(=O)O
InChI
InChI=1S/C10H8N2O4/c13-5-8-11-9(12-16-8)6-1-3-7(4-2-6)10(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
MGZAVZFKVHETRS-UHFFFAOYSA-N
Compound name
4-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.0484 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.055676 144.0
[M+Na]+ 243.037618 152.9
[M-H]- 219.041124 146.9
[M+NH4]+ 238.082223 158.6
[M+K]+ 259.011558 151.2
[M+H-H2O]+ 203.045660 136.5
[M+HCOO]- 265.046601 163.9
[M+CH3COO]- 279.062251 181.0
[M+Na-2H]- 241.023066 148.8
[M]+ 220.04785142 145.5
[M]- 220.04894858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.